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IBS-ZINC02368723

 MMsINC code: MMs01845372
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)Nc1cc(ccc1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H31N3O4S/c1-16-6-9-21(10-7-16)32(30,31)27-13-11-20(12-14-27)24(29)25-19(4)23(28)26-22-15-17(2)5-8-18(22)3/h5-10,15,19-20H,11-14H2,1-4H3,(H,25,29)(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -5.21182  SlogP: 3.15596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128412  Sterimol/B1: 2.00172  Sterimol/B2: 4.55174  Sterimol/B3: 5.53953
  Sterimol/B4: 9.59344  Sterimol/L: 17.8697 
 
 Surface and Volume Properties
  Accessible surface: 769.179  Positive charged surface: 475.511  Negative charged surface: 293.668  Volume: 436.75
  Hydrophobic surface: 636.519  Hydrophilic surface: 132.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.